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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Molecule-Adsorbed Topological Insulator and Metal Surfaces: A Comparative First-Principles Study

We compare electronic structure characteristics of three different kinds of benzene-adsorbed (111) surfaces: that of Bi 2 Te 3 , a prototypical topological insulator, that of Au, a prototypical inert metal, and that of Pt, a prototypical catalytic metal. Using first-principles calculations based on dispersion-corrected density functional theory, we show that benzene is chemisorbed on Pt, but physisorbed on Au and Bi 2 Te 3 . Here, the adsorption on Bi 2 Te 3 is particularly weak, consistent with a minimal perturbation of the electronic structure at the surface of the topological insulator, revealed by a detailed analysis of the interaction of the molecular orbitals with the topological surface states.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Study of Polycrystalline Bulk Sr 3 OsO 6 Double-Perovskite Insulator: Comparison with 1000 K Ferromagnetic Epitaxial Films

Polycrystalline Sr 3 OsO 6 , which is an ordered double-perovskite insulator, is synthesized via solid-state reaction under high-temperature and high-pressure conditions of 1200 ° C and 6 GPa. The synthesis enables us to conduct a comparative study of the bulk form of Sr3OsO6 toward revealing the driving mechanism of 1000 K ferromagnetism, which has recently been discovered for epitaxially grown Sr 3 OsO 6 films. Unlike the film, the bulk is dominated by antiferromagnetism rather than ferromagnetism. Thus, robust ferromagnetic order appears only when Sr 3 OsO 6 is under the influence of interfaces. A specific heat capacity of 39.6(9) X 10 -3 J mol -1 K -2 is found at low temperatures (<17 K). This value is remarkably high, suggesting the presence of possible Fermionic-like excitations at the magnetic ground state. While the bulk and film forms of Sr 3 OsO 6 share the same lattice basis and electrically insulating state, the magnetism is entirely different between them.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The Role of Structural and Compositional Heterogeneities in the Insulator-to-Metal Transition in Hole-Doped APd 3 O 4 (A = Ca, Sr)

The cubic semiconducting compounds APd 3 O 4 (A = Ca, Sr) can be hole-doped by Na substitution on the A site and driven toward more conducting states. This process has been followed here by a number of experimental techniques to understand the evolution of electronic properties. While an insulator-to-metal transition is observed in Ca 1–x Na x Pd 3 O 4 for x ≥ 0.15, bulk metallic behavior is not observed for Sr 1–x Na x Pd 3 O 4 up to x = 0.20. Given the very similar crystal and (calculated) electronic structures of the two materials, the distinct behavior is a matter of interest. We present evidence of local disorder in the A = Sr materials through the analysis of the neutron pair distribution function, which is potentially at the heart of the distinct behavior. Solid-state 23 Na nuclear magnetic resonance studies additionally suggest a percolative insulator-to-metal transition mechanism, wherein presumably small regions with a signal resembling metallic NaPd 3 O 4 form almost immediately upon Na substitution, and this signal grows monotonically with substitution. Here, some signatures of increased local disorder and a propensity for Na clustering are seen in the A = Sr compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Tetragonal BaCoO 3 : A Co 4+ Ferromagnetic Mott Insulator

We report the stabilization of the metastable body-centered tetragonal (BCT) phase of BaCoO 3 (BCT-BaCoO 3 ) under high-pressure (15 GPa) and hightemperature (1200 °C) conditions using a mixture precursor. This double perovskite adopts the EuTiO 3 -type structure (space group I4/mcm), as confirmed by powder Xray diffraction and high-resolution STEM. X-ray photoelectron spectroscopy indicates a predominant Co 4+ oxidation state without detectable oxygen vacancies. Magnetization and heat capacity measurements reveal ferromagnetic ordering at T C ∼ 107 K, attributable to the BCT-BaCoO 3 phase. Above this temperature, the mixed-phase sample exhibits Curie−Weiss paramagnetism, a low-spin to high-spin crossover upon cooling, and a possible intermediate-spin state at elevated temperatures. Resistivity data indicates insulating behavior with weak magnetoresistance. DFT and DFT + DMFT calculations suggest that the insulating state originates from an orbitally selective transition sensitive to the nominal valence of the Co-d shell. The metastable BCT-BaCoO 3 phase cannot be retained in pure form at ambient pressure but can be stabilized by embedding it in a disordered mixture, offering a potential route to discover and preserve other high-pressure phases under ambient conditions.

Magnetic properties↗
DOE OSTI2026

Direct Simulations of H–He Mixtures at Planetary Interior Conditions: Demixing, Insulator–Metal Transition and Miscibility Boundaries

Accurate knowledge of the electrical and thermal conductivities and structural properties of hydrogen–helium mixtures under thermodynamic conditions within and beyond the immiscibility range is very important to predict the thermal evolution and internal structure of gas giant planets like Jupiter and Saturn. Here, we propose a novel method to determine the immiscibility boundary accurately without the need for free energy calculations, while providing consistent insights into structural and transport properties of mixtures. We show with direct large-scale ab initio simulations that the insulator–metal transition (IMT) of the hydrogen subsystem is strongly affected by an admixture with a small fraction of helium and occurs at temperatures significantly higher than those of pure hydrogen. At pressures below 150 GPa, the IMT boundary is not related anymore to the H 2 subsystem dissociation, the system remains insulating even after the full dissociation of H 2 molecules and its transition to an H–He mixture. The offset of the IMT in the H–He mixture relative to the dissociation region in the hydrogen subsystem and the significant reduction of static electrical and thermal conductivity by a factor between two and a few thousand relative to pure hydrogen found in mixtures have consequences for Jupiter and Saturn’s thermal evolution, internal structure, and dynamo action, affecting a large fraction of the interior of both planets.

Helium↗
DOE OSTI2024

Picosecond Ultrasonics in Magnetic Topological Insulator MnBi 2 Te 4

MnBi 2 Te 4 is a magnetic topological insulator with layered A-type antiferromagnetic order. It exhibits a rich layer- and magnetic-state dependent topological phase diagram; however, much about the coupling between spin, charge, and lattice remains to be explored. Here, in this work, we report that MnBi 2 Te 4 is an excellent acoustic phonon cavity by realizing phonon frequency combs using picosecond ultrasonics. With the generated acoustic phonon wavepackets, we demonstrate that the timing and phase of acoustic echoes can be used to detect the presence of stacking faults between van der Waals layers buried deep within the crystal. Furthermore, by implementing this nondestructive ultrafast optical measurement in conjunction with time-resolved magneto-optical Kerr effect experiments, we uncover that out-of-plane vibrations in MnBi 2 Te 4 do not couple to the magnetic order, i.e. there is no appreciable magnetostriction. Our work points out how a well-developed technique can probe the structural defects and phonon pulse engineering in layered topological insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Insulating nanomagnets driven by spin torque

Magnetic insulators, such as yttrium iron garnet (Y 3 Fe 5 O 12 ), are ideal materials for ultra-low power spintronics applications due to their low energy dissipation and efficient spin current generation and transmission. Recently, it has been realized that spin dynamics can be driven very effectively in micrometer-sized Y 3 Fe 5 O 12 /Pt heterostructures by spin-Hall effects. We demonstrate here the excitation and detection of spin dynamics in Y 3 Fe 5 O 12 /Pt nanowires by spin-torque ferromagnetic resonance. The nanowires defined via electron-beam lithography are fabricated by conventional room temperature sputtering deposition on Gd 3 Ga 5 O 12 substrates and lift-off. We observe field-like and anti-damping-like torques acting on the magnetization precession, which are due to simultaneous excitation by Oersted fields and spin-Hall torques. The Y 3 Fe 5 O 12 /Pt nanowires are thoroughly examined over a wide frequency and power range. We observe a large change in the resonance field at high microwave powers, which is attributed to a decreasing effective magnetization due to microwave absorption. By comparing different nanowire widths, the importance of geometrical confinements for magnetization dynamics becomes evident. In conclusion, our results are the first stepping stones toward the realization of integrated magnonic logic devices based on insulators, where nanomagnets play an essential role.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Doped Twisted Bilayer Graphene near Magic Angles: Proximity to Wigner Crystallization, Not Mott Insulation

We devise a model to explain why twisted bilayer graphene exhibits insulating behavior when ν = 2 or 3 charges occupy a unit moiré cell, a feature attributed to Mottness per previous work but not for ν = 1, clearly inconsistent with Mott insulation. We compute $r_s$ = EU/EK, where EU and EK are the potential and kinetic energies, respectively, and show that (i) the Mott criterion lies at a density larger than experimental values by a factor of 104 and (ii) a transition to a series of Wigner crystalline states exists as a function of ν. We find that, for ν = 1, $r_s$ fails to cross the threshold ($r_s$ = 37) for the triangular lattice, and metallic transport ensues. However, for ν = 2 and ν = 3, the thresholds $r_s$ = 22 and $r_s$ = 17, respectively, are satisfied for a transition to Wigner crystals (WCs) with a honeycomb (ν = 2) and a kagome (ν = 3) structure. We posit that such crystalline states form the correct starting point for analyzing superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Manipulating Topological Domain Boundaries in the Single-Layer Quantum Spin Hall Insulator 1T'–WSe 2

We report the creation and manipulation of structural phase boundaries in the single-layer quantum spin Hall insulator 1T'–WSe 2 by means of scanning tunneling microscope tip pulses. We observe the formation of one-dimensional interfaces between topologically nontrivial 1T' domains having different rotational orientations, as well as induced interfaces between topologically nontrivial 1T' and topologically trivial 1H phases. Scanning tunneling spectroscopy measurements show that 1T'/1T' interface states are localized at domain boundaries, consistent with theoretically predicted unprotected interface modes that form dispersive bands in and around the energy gap of this quantum spin Hall insulator. We also observe a qualitative difference in the experimental spectral line shape between topologically “unprotected” states at 1T'/1T' domain boundaries and protected states at 1T'/1H and 1T'/vacuum boundaries in single-layer WSe 2 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Pressure-Induced Chemical Bonding Effects on Lattice and Magnetic Instabilities in Antiferromagnetic Insulating CaMn 2 Sb 2

Exotic quantum phenomena often emerge near an electronic delocalization transition (EDT) from an antiferromagnetic insulating phase to a strongly correlated metallic state under pressure. We report the pressure-induced structural and magnetic evolution of the antiferromagnetic insulator CaMn 2 Sb 2 . Single-crystal X-ray diffraction reveals a first-order phase transition near 5.4 GPa from a trigonal P-3m1 structure to a monoclinic P2 1 /m phase accompanied by a ∼7% volume collapse. Residual electron density analysis at intermediate pressures reveals charge localization along Mn–Sb chains, signaling electronic instability preceding the structural transition. Bonding analysis indicates anisotropic Mn–Sb orbital reconfiguration under pressure, driving a distorted square-pyramidal geometry. Neutron scattering confirms the transition and identifies a pressure-induced incommensurate magnetic order, distinct from the ambient antiferromagnetic state. In the monoclinic phase, zigzag Mn chains exhibit antiferromagnetic coupling along the ac-plane, enabled by enhanced orbital overlap. These results establish CaMn 2 Sb 2 as a model system for studying the coupling of structural distortion, charge redistribution, and magnetic order in layered Mn pnictides under pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Photoelectrochemical Imaging of Charge Separation between MoS 2 Triangles and Insulating SiO 2 Support

The role of the insulating support in photocatalysis is poorly understood. Using high-resolution photo-scanning electrochemical microscopy (photo-SECM), we observed significant spatial charge separation in few-layer-thick molybdenum disulfide (MoS 2 ) triangles attached to a SiO 2 substrate. Spatially resolved surface photovoltage (SPV) measurements revealed that photogenerated holes migrate from MoS 2 to the SiO 2 surface and travel laterally over distances exceeding 2 μm, driven by the builtin electric field of ~1.7 kV/cm. In thicker and less uniform flakes, the charge separation is dominated by internal driving forces within MoS 2 , without significant contribution from SiO 2 . These findings underscore the importance of insulator–semiconductor interactions for effective charge separation, suggesting a new strategy for optimizing photocatalytic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ferromagnetic Insulator to Metal Transition in Noncentrosymmetric Graphene Nanoribbons

Engineering sublattice imbalance within the unit cell of bottom-up synthesized graphene nanoribbons (GNRs) represents a versatile tool for realizing custom-tailored quantum nanomaterials. The interaction between low-energy zero-modes (ZMs) not only contributes to frontier bands but can form the basis for magnetically ordered phases. Here, we present the bottom-up synthesis of a noncentrosymmetric GNR that places all ZMs on the majority sublattice sites. Scanning tunneling microscopy and spectroscopy reveal that strong electron–electron correlations, leading to the Stoner magnetic instability, drive the system into a ferromagnetically ordered insulating ground state featuring a sizable band gap of E g ∼1.2 eV. At higher temperatures, a chemical transformation induces an insulator-to-metal transition that quenches the ferromagnetic order. Tight-binding (TB), density functional theory, and GW calculations corroborate our experimental observations. Furthermore, this work showcases how control over molecular symmetry, sublattice polarization, and ZM hybridization in bottom-up synthesized nanographenes can open a path to the exploration of many-body physics in rationally designed quantum materials.

Band structure↗
DOE OSTI2016

Hallmarks of the Mott-metal crossover in the hole-doped pseudospin-1/2 Mott insulator Sr 2 IrO 4

The physics of doped Mott insulators remains controversial after decades of active research, hindered by the interplay among competing orders and fluctuations. It is thus highly desired to distinguish the intrinsic characters of the Mott-metal crossover from those of other origins. Here we investigate the evolution of electronic structure and dynamics of the hole-doped pseudospin-1/2 Mott insulator Sr 2 IrO 4 . The effective hole doping is achieved by replacing Ir with Rh atoms, with the chemical potential immediately jumping to or near the top of the lower Hubbard band. The doped iridates exhibit multiple iconic low-energy features previously observed in doped cuprates - pseudogaps, Fermi arcs and marginal-Fermi-liquid-like electronic scattering rates. We suggest these signatures are most likely an integral part of the material's proximity to the Mott state, rather than from many of the most claimed mechanisms, including preformed electron pairing, quantum criticality or density-wave formation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Direct measurement of proximity-induced magnetism at the interface between a topological insulator and a ferromagnet

When a topological insulator (TI) is in contact with a ferromagnet, both time-reversal and inversion symmetries are broken at the interface. An energy gap is formed at the TI surface, and its electrons gain a net magnetic moment through short-range exchange interactions. Magnetic TIs can host various exotic quantum phenomena, such as massive Dirac fermions, Majorana fermions, the quantum anomalous Hall effect and chiral edge currents along the domain boundaries. However, selective measurement of induced magnetism at the buried interface has remained a challenge. Using magnetic second-harmonic generation, we directly probe both the in-plane and out-of-plane magnetizations induced at the interface between the ferromagnetic insulator (FMI) EuS and the three-dimensional TI Bi 2 Se 3 . Furthermore, our findings not only allow characterizing magnetism at the TI–FMI interface but also lay the groundwork for imaging magnetic domains and domain boundaries at the magnetic TI surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dual nature of magnetic dopants and competing trends in topological insulators

Topological insulators interacting with magnetic impurities have been reported to host several unconventional effects. These phenomena are described within the framework of gapping Dirac quasiparticles due to broken time-reversal symmetry. However, the overwhelming majority of studies demonstrate the presence of a finite density of states near the Dirac point even once topological insulators become magnetic. Here, we map the response of topological states to magnetic impurities at the atomic scale. We demonstrate that magnetic order and gapless states can coexist. We show how this is the result of the delicate balance between two opposite trends, that is, gap opening and emergence of a Dirac node impurity band, both induced by the magnetic dopants. Our results evidence a more intricate and rich scenario with respect to the once generally assumed, showing how different electronic and magnetic states may be generated and controlled in this fascinating class of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates

The metal-insulator transitions and the intriguing physical properties of rare-earth perovskite nickelates have attracted considerable attention in recent years. However, a complete understanding of these materials remains elusive. Here, taking a NdNiO 3 thin film as a representative example, we utilize a combination of x-ray absorption (XAS) and resonant inelastic x-ray scattering (RIXS) spectroscopies to resolve important aspects of the complex electronic structure of the rare-earth nickelates. The unusual coexistence of bound and continuum excitations observed in the RIXS spectra provides strong evidence for the abundance of oxygen 2p holes in the ground state of these materials. Using cluster calculations and Anderson impurity model interpretation, we show that these distinct spectral signatures arise from a Ni 3d 8 configuration along with holes in the oxygen 2p valence band, confirming suggestions that these materials do not obey a “conventional” positive charge-transfer picture, but instead exhibit a negative charge-transfer energy, in line with recent models interpreting the metal to insulator transition in terms of bond disproportionation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Tunable and low-loss correlated plasmons in Mott-like insulating oxides

Plasmonics has attracted tremendous interests for its ability to confine light into subwavelength dimensions, creating novel devices with unprecedented functionalities. New plasmonic materials are actively being searched, especially those with tunable plasmons and low loss in the visible–ultraviolet range. Such plasmons commonly occur in metals, but many metals have high plasmonic loss in the optical range, a main issue in current plasmonic research. Here, we discover an anomalous form of tunable correlated plasmons in a Mott-like insulating oxide from the Sr 1-x Nb 1-y O 3+δ family. These correlated plasmons have multiple plasmon frequencies and low loss in the visible–ultraviolet range. Supported by theoretical calculations, these plasmons arise from the nanometre-spaced confinement of extra oxygen planes that enhances the unscreened Coulomb interactions among charges. The correlated plasmons are tunable: they diminish as extra oxygen plane density or film thickness decreases. Our results open a path for plasmonics research in previously untapped insulating and strongly-correlated materials.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Observation of possible topological in-gap surface states in the Kondo insulator SmB 6 by photoemission

SmB 6 , a well-known Kondo insulator, exhibits a transport anomaly at low temperature. This anomaly is usually attributed to states within the hybridization gap. Recent theoretical work and transport measurements suggest that these in-gap states could be ascribed to topological surface states, which would make SmB6 the first realization of topological Kondo insulator. Here by performing angle-resolved photoemission spectroscopy experiments, we directly observe several dispersive states within the hybridization gap of SmB 6 . These states show negligible k z dependence, which indicates their surface origin. Furthermore, we perform photoemission circular dichroism experiments, which suggest that the in-gap states possess chirality of the orbital angular momentum. These states vanish simultaneously with the hybridization gap at around 150 K. Together, these observations suggest the possible topological origin of the in-gap states.

42 ENGINEERING↗